SMILES development was initiated by David Weininger in the late 1980s using the concept of a graph with nodes as atoms and edges as bonds to represent a molecule. Parentheses are used to indicate branching points and numeric labels designate ring connection points. The basic SMILES grammar also includes as well as isotopic information, configuration about double bonds, and chirality leading to what is known as isomeric SMILES.
There are also SMILES formula for every molecule
Molecule | Structure | SMILES Formula |
---|---|---|
Dinitrogen | N≡N | N#N |
Methyl isocyanate (MIC) | CH3–N=C=O | CN=C=O |
Copper(II) sulfate | Cu2+ SO42- | [Cu+2].[O-]S(=O)(=O)[O-] |
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